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Atomic scale and process modelling

The group has broad expertise in atomic scale modelling. Using mathematical models based on quantum mechanics, we study industrial processes, including heterogeneous and homogeneous catalysis, and functional materials.

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Just as important as the computational results is the atomic scale perspective; how observed phenomena are explained in terms of fundamentals. The combination of calculations and experimental work provides solutions that would not otherwise be possible.

The research group also has expertise in design and modeling of various catalytic and separation processes. The most common modeling tools are MathLab, gPROMS and COMSOL.  

Examples of typical processes that the research group works with:

  • Fixed bed and fluidized bed catalysis
  • Pressure/Vacuum Swing Adsoprtion (PVSA)
  • Temperature Swing Adsorption (TSA)
  • Moving Bed Temperature Swing Adsorption (MBTSA)
  • Sorbent Enhanced Water Gas Skift (SEWGS)
Figure showing process modeling
Figure: SINTEF